Abstract
A molecular dynamics study of one methane molecule in a cavity of NaA zeolite is performed in order to compare calculated with experimental data according to energy value. The calculation shows the trajectory of the molecule in the cavity and gives average quantities and correlation functions: –the mean field felt by the molecule related to the intensity of the induced infrared band v1,–the average of the potential energy comparable to the adsorption heat,–the external frequency distribution,–the position autocorrelation function related to the structure factor seen by neutron scattering.
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